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The prepared catalysts were mostly based on supported systems niobia–alumina and niobia–silica. Experimental runs were carried out in a lab-scale reactor, keeping constant operating parameters such as reaction temperature (80 °C) and time (5 h), and molar ratio between oxidant and methyl oleate (equal to 4). Runs aimed at the quantitative evaluation of system conversion, yield and selectivity. Nb2O5\u002FSiO2 were found to be active in epoxidation reaction, in particular the catalyst with intermediate niobia loading (6% w\u002Fw) showed very high conversion (77%) even if with a very low selectivity to epoxides (30%). Instead, regarding the system based on Nb2O5\u002FAl2O3, both better activity and selectivity were reached. In particular, the material containing 12% of Niobia yielded the highest values for conversion (83%) and selectivity (89%). The results have been critically discussed through the outcomes of a deep characterization of the catalytic materials, carried out through porosimetric, X-ray diffraction, ultra violet and visible diffuse reflection, and Raman microscopy analyses. The discussion highlighted the more relevant parameters able to influence the activity of niobia-based catalysts in the methylesters epoxidation.",{"EN":500},"Niobium Based Catalysts for Methyl Oleate Epoxidation Reaction",{"VOID":502},"[]",{"VOID":504},"Schneider MN, Iaconi A, Larocca S (2016) Oleochemical biorefinery. In: Cavani F, Albonetti S, Basile F, Gandini A (eds) Chemicals and fuels from bio-based building blocks. Wiley, Weinheim. doi:10.1002\u002F9783527698202.ch19\nMeier MAR, Metzger JO, Schubert U (2007) Plant oil renewable resources as green alternatives in polymer science. Chem Soc Rev 36:1788–1802\nHill K (2000) Fats and oils as oleochemical raw materials. Pure Appl Chem 72:1255–1264.\nBocque M, Voirin C, Lapinte V, Caillol S, Robin JJ (2016) Petro-based and bio-based plasticizers: chemical structures to plasticizing properties. J Polym Sci Part A 54:11–33\nTurco R, Vitiello R, Russo V, Tesser R, Santacesaria E, Di Serio M (2013) Selective epoxidation of soybean oil with performic acid catalyzed by acidic ionic exchange resins. Green Process Synth 2:427–434.\nTaramasso M, Perego G, Notari B (1971) U.S. Pat. 1249079.\nWilde N, Worch C, Suprun W, Glaser R, (2012) Epoxidation of biodiesel with hydrogen peroxide over Ti-containing silicate catalyst. Microporous Mesoporous Mater 164:182–189.\nRios LA, Weckes P, Schuster H, Hoelderich WF (2005) Mesoporous and amorphous Ti–silicas on the epoxidation of vegetable oils. J Catal 232:19–26\nCampanella A, Baltanas MA, Capel-Sanchez MC, Fierro JLG (2004) Soybean oil epoxidation with hydrogen peroxide using an amorphous Ti\u002FSiO2 catalyst. Green Chem 6:330–334.\nGuidotti M, Ravasio N, Psaro R, Gianotti E, Marchese L, Coluccia S (2003) Heterogeneous catalytic epoxidation of fatty acid methyl esters on titanium-grafted silicas. Green Chem 5:421–424.\nKozhevnikov IV, Mulder GP, Steverink-de Zoete MC, Oostwal MG (1998) Epoxidation of oleic acid catalyzed by peroxo phosphotungstate in a two-phases ystem. J Mol Catal A 134:223–228\nPoli E, Clacens JM, Barrault J, Pouilloux Y (2009) Solvent-free selective epoxidation of fatty esters over a tungsten- based catalyst. Catal Today 140:19–22.\nSepulveda J, Teixeira S, Schuchardt U (2007) Alumina-catalyzed epoxidation of unsaturated fatty esters with hydrogen peroxide. Appl Catal A 318:213–217\nTurco R, Pischetola C, Tesser R, Andini S, Di Serio M (2016) New findings on soybean and methylester epoxidation with alumina as the catalyst. RSC Adv 6:31647–31652.\nOyama ST (2008) Mechanism in homogeneous and heterogeneous epoxidation catalysis. Elsevier Science, Amsterdam\nWilde N, Pelz M, Gebhardt SG, Glaser R, (2015) Highly efficient nano-sized TS-1 with micro-\u002Fmesoporosity from desilication and recrystallization for epoxidation of biodiesel with H2O2. Green Chem 17:3378–3389.\nFeliczak A, Walzak K, Wawrzynczak A, Novak I (2009) The use of mesoporous molecular sieves containing niobium for the synthes is of vegetable oil-based products. Catal Today 140:23–29.\nDi Serio M, Turco R, Pernice P, Aronne A, Sannino F, Santacesaria E (2012) Valuation of Nb2O5–SiO2 catalysts in soybeanoil epoxidation. Catal Today 192:112–116.\nTurco R, Aronne A, Carniti P, Gervasini A, Minieri L, Pernice P, Tesser R, Vitiello R, Di Serio M (2015) Influence of preparation methods and structure of niobium oxide-based catalysts in the epoxidation reaction. Catal Today 254:99–103.\nMedeiros F, Moura F, da Silva F, Souza C, Gomes K, Gomes U (2006) The thermal decomposition of monohydrated ammonium oxotris (oxalate) niobate. Braz J Chem Eng 23:531–538\nNorme Grassi e Derivati NGDC 32 (1976) Stazione Sperimentale Oli e Grassi, ed., Milan, Italy.\nPaquot C, Hautfenne A (1987) Commission on oils fats and derivatives: standard methods for the analysis of oils, fats and derivatives. Blackwell Scientific Publications, London\nJheng JM, Wachs IE (1993) Raman characterization of alumina supported Mo-Ve-Fe catalysts: influence of calcination temperature. J Mol Catal 81:63–75\nChary KVR, Kishan G, Kumar CP, Sagar GV (2003) Structure and catalytic properties of vanadium oxide supported on alumina. Appl Catal A 246:335–350\nBraga VS, Barros ICL, Garcia FAC, Dias SCL, Dias JA (2008) Esterification of acetic acid with alcohols using supported niobium pentoxide on silica-alumina catalysts. Catal Today 133–135:106–112.\nKitano T, Shishido T, Teramura K, Tanaka T (2014) Acid property of Nb2O5\u002FAl2O3 prepared by impregnation method by using niobium oxalate solution: Effect of pH on the structure and acid property. Catal Today 226:97–102.\nJheng JM, Wachs IE (1990) The molecular structures and reactivity of supported niobium oxide catalysts. Catal Today 8:37–55.\nJheng JM, Wachs IE (1990) Structural chemistry and Raman spectra of niobium oxides. Chem Mater 3:100–107\nKitano T, Shishido T, Teramura, Tanaka T (2012) Bronsted acid property of alumina-supported niobium oxide calcined at high temperatures: characterization by acid-catalyzed reactions and spectroscopic methods. J Phys Chem C 116:11615–11625",{"VOID":506},"10.1007\u002Fs11244-017-0808-y","2024-09-04T17:48:07.216+00:00","https:\u002F\u002Flink.springer.com\u002Farticle\u002F10.1007\u002Fs11244-017-0808-y",[510,535,555,575,588,601],{"id":511,"sortIndex":23,"researcher":22,"roles":512,"affiliations":514,"properties":532,"displayName":534,"givenName":22,"familyName":22},"fada09f4-9703-45ba-be62-c6fdf8b89af4",[513],"AUTHOR",[515,523],{"id":516,"sortIndex":23,"affiliation":517,"properties":22},"205d497e-4ec7-41f6-ad6d-a395e4528e3d",{"id":516,"createTime":22,"updateTime":22,"relativeEntities":518,"slug":22,"properties":519,"entityType":22,"verifyStatus":22,"verifyTime":22,"verifyNote":22,"languages":22,"translateLanguages":22,"viewCount":22,"url":22,"parentIds":522,"statistic":22},[],{"title":520},{"VI":521},"Dipartimento di Scienze Chimiche, Università degli Studi di Napoli Federico II, Napoli, 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effect of potassium in combination with alumina in promoting the rate of production of ammonia over polycrystalline iron has been shown to occur only at high temperatures (> 670 K) and high pressures (> 30 bar). The effect is the result of the iron, probably in the form of a nitride, migrating over the potassium aluminate promoter. The addition of H2O (2.9%) to the H2\u002FN2 stream causes the complete cessation of ammonia production before which, however, there is a virtually instantaneous pulse of NH3 to concentration three times greater than equilibrium. This is thought to result from a convulsive rearrangement of the nitride to an oxide overlayer, with the concomitant expulsion of the nitrogen as ammonia. The effect is reversible upon removing the H2O from the H2\u002FN2 stream.",{"EN":687},"On the mechanism of poisoning and promotion of ammonia synthesis",{"VOID":689},"[\"4191378485924442952\"]",{"VOID":691},"H. Topsøe, N. Topsøe, H. Bohlbro and J.A. Dumesic,Proc. 7th Int. Congr. on Catalysis, Part A, eds. T. Seiyama and K. Tanable (Kodansha, Tokyo, 1981) p. 247.\nM. Boudart and G. Djega-Mariadassou, in:Kinetics of Heterogeneous Catalytic Reactions (Princeton Univ. Press, Princeton, 1984) p. 168.\nF. Bozo, G. Ertl, M. Grunze and M. Weiss, J. Catal. 49 (1977) 18.\nW. Mahdi, J. Schütze, G. Weinberg, R. Schoonmaker, R. Schlögl and G. Ertl, Catal. Lett. 11 (1991) 19.\nD.R. Strongin, S.R. Bare and G.A. Somorjai, J. Catal. 103 (1987) 289.\nM.A. Richard and R.H. Vanderspurt, J. Catal. 94 (1985) 563.\nG. Ertl and N. Thiele, Appl. Surf. Sci. 3 (1979) 99.\nB. Fastrup and H. Nygård Nielsen, Catal. Lett. 14 (1992) 2223.\nK. Kishi and M.W. Roberts, Surf. Sci. 62 (1977) 252.\nK.C. Waugh, D.A. Butler and B.E. Hayden, Catal. Lett. 24 (1994) 197.\nP.W. Ussatschew, W.J. Tarakanowa and W.A. Komarov, Z. Electrochem. 40 (1934) 647.\nK.C. Waugh, D.A. Butler and B.E. Hayden, Topics in Catalysis 1 (1994) 43.",{"VOID":693},"10.1007\u002FBF01492283","2024-05-31T12:07:42.231+00:00","https:\u002F\u002Flink.springer.com\u002Farticle\u002F10.1007\u002FBF01492283",[697,712,727],{"id":698,"sortIndex":23,"researcher":22,"roles":699,"affiliations":700,"properties":709,"displayName":711,"givenName":22,"familyName":22},"bd2067bc-34d0-4672-948f-77bc38c44559",[513],[701],{"id":702,"sortIndex":23,"affiliation":703,"properties":22},"92a08fc8-ee63-4216-8213-be23ddd188ff",{"id":702,"createTime":22,"updateTime":22,"relativeEntities":704,"slug":22,"properties":705,"entityType":22,"verifyStatus":22,"verifyTime":22,"verifyNote":22,"languages":22,"translateLanguages":22,"viewCount":22,"url":22,"parentIds":708,"statistic":22},[],{"title":706},{"VI":707},"Department of Chemistry, UMIST, Manchester, UK",[],{"title":710},{"VI":711},"K. C. Waugh",{"id":713,"sortIndex":238,"researcher":22,"roles":714,"affiliations":715,"properties":724,"displayName":726,"givenName":22,"familyName":22},"5693f217-0cd9-4a51-80bc-222a12fcc384",[513],[716],{"id":717,"sortIndex":23,"affiliation":718,"properties":22},"5c7201ec-f282-4287-a43b-4478ce5ae561",{"id":717,"createTime":22,"updateTime":22,"relativeEntities":719,"slug":22,"properties":720,"entityType":22,"verifyStatus":22,"verifyTime":22,"verifyNote":22,"languages":22,"translateLanguages":22,"viewCount":22,"url":22,"parentIds":723,"statistic":22},[],{"title":721},{"VI":722},"Department of Chemistry, University of Southampton, Southampton,, UK",[],{"title":725},{"VI":726},"D. A. Butler",{"id":728,"sortIndex":256,"researcher":22,"roles":729,"affiliations":730,"properties":737,"displayName":739,"givenName":22,"familyName":22},"8285fa65-7b36-4b15-910f-6ece3307ebb1",[513],[731],{"id":717,"sortIndex":23,"affiliation":732,"properties":22},{"id":717,"createTime":22,"updateTime":22,"relativeEntities":733,"slug":22,"properties":734,"entityType":22,"verifyStatus":22,"verifyTime":22,"verifyNote":22,"languages":22,"translateLanguages":22,"viewCount":22,"url":22,"parentIds":736,"statistic":22},[],{"title":735},{"VI":722},[],{"title":738},{"VI":739},"B. E. Hayden",{"url":695,"publisher":741,"properties":786},{"id":6,"createTime":7,"updateTime":8,"relativeEntities":742,"slug":10,"properties":743,"entityType":20,"verifyStatus":21,"verifyTime":22,"verifyNote":22,"languages":22,"translateLanguages":22,"viewCount":23,"subjectFields":747,"manageAffiliations":755,"indexDatabases":766,"url":22,"thumbnailPath":22,"statistic":781,"gsStatistic":22,"type":187,"analyzePriority":22},[],{"issn":744,"title":745,"eissn":746},{"VOID":15},{"EN":17},{"VOID":13},[748,752],{"id":26,"createTime":22,"updateTime":22,"relativeEntities":749,"label":750,"description":751,"parentId":22,"standard":22,"scholarHubFieldId":22},[],{"EN":29},{},{"id":32,"createTime":22,"updateTime":22,"relativeEntities":753,"label":754,"description":22,"parentId":22,"standard":22,"scholarHubFieldId":22},[],{"EN":35},[756,761],{"id":38,"createTime":22,"updateTime":22,"relativeEntities":757,"slug":22,"properties":758,"entityType":22,"verifyStatus":22,"verifyTime":22,"verifyNote":22,"languages":22,"translateLanguages":22,"viewCount":22,"url":22,"parentIds":760,"statistic":22},[],{"title":759},{"EN":42},[44],{"id":46,"createTime":22,"updateTime":22,"relativeEntities":762,"slug":22,"properties":763,"entityType":22,"verifyStatus":22,"verifyTime":22,"verifyNote":22,"languages":22,"translateLanguages":22,"viewCount":22,"url":22,"parentIds":765,"statistic":22},[],{"title":764},{"EN":50},[44],[767,774],{"id":54,"indexDatabase":768,"url":67,"indexYears":22,"academicFieldIds":773,"indexDatabaseRanking":22},{"id":56,"createTime":22,"updateTime":22,"relativeEntities":769,"label":770,"description":771,"key":63,"publicationTags":772,"standard":22},[],{"EN":59,"VI":59},{"EN":61,"VI":62},[65,66],[69],{"id":71,"indexDatabase":775,"url":82,"indexYears":83,"academicFieldIds":780,"indexDatabaseRanking":87},{"id":73,"createTime":22,"updateTime":22,"relativeEntities":776,"label":777,"description":778,"key":79,"publicationTags":779,"standard":22},[],{"EN":76,"VI":76},{"EN":76,"VI":78},[81],[85,86],{"impactFactor":23,"impactFactorByYear":782,"i10Index":101,"i10IndexLast5Year":102,"totalPublication":103,"totalPublicationByYear":783,"totalCitation":133,"totalCitationByYear":784,"totalCitationPerPublication":160,"totalCitationPerPublicationByYear":785,"hindexLast5Year":186,"hindex":186},{"2012":90,"2013":91,"2014":92,"2015":93,"2016":94,"2017":95,"2018":96,"2019":96,"2020":97,"2021":98,"2022":99,"2023":100},{"1994":105,"1995":106,"1996":107,"1997":108,"1998":102,"1999":109,"2000":110,"2001":111,"2002":112,"2003":113,"2004":114,"2005":115,"2006":116,"2007":117,"2008":118,"2009":119,"2010":120,"2011":121,"2012":110,"2013":122,"2014":123,"2015":124,"2016":120,"2017":125,"2018":126,"2019":127,"2020":128,"2021":129,"2022":130,"2023":131,"2024":132},{"1994":135,"1995":136,"1996":137,"2003":138,"2004":139,"2005":140,"2006":141,"2007":142,"2008":143,"2009":144,"2010":145,"2011":146,"2012":147,"2013":148,"2014":149,"2015":150,"2016":151,"2017":152,"2018":153,"2019":154,"2020":155,"2021":156,"2022":157,"2023":158,"2024":159},{"1994":162,"1995":163,"1996":164,"2003":165,"2004":166,"2005":167,"2006":168,"2007":169,"2008":170,"2009":171,"2010":172,"2011":173,"2012":174,"2013":175,"2014":176,"2015":177,"2016":178,"2017":179,"2018":180,"2019":181,"2020":182,"2021":183,"2022":184,"2023":91,"2024":185},{"pages":787,"volume":789},{"VOID":788},"295-301",{"VOID":790},"1","1994-09-01",1994,[65,87],{"id":795,"createTime":796,"updateTime":797,"relativeEntities":798,"slug":799,"properties":800,"entityType":209,"verifyStatus":210,"verifyTime":811,"verifyNote":212,"languages":22,"translateLanguages":22,"viewCount":23,"primaryUrl":812,"fullTextUrl":22,"authors":813,"publicationType":304,"publisherRelationship":940,"citationCount":991,"citationInfo":992,"publishDate":998,"publishYear":993,"citationAnalyzeStatus":999,"lastCitationAnalyze":1000,"indexDatabases":1001,"openAccess":22,"references":22,"isForceReanalyzing":489},"9aa82a46-6291-4e05-810c-c0098e45004e","2024-02-08T12:24:20.188+00:00","2026-07-27T05:17:00.491+00:00",[],"VPO-catalyst-for-n-butane-oxidation-to-maleic-anhydride-A-goal-achieved-or-a-still-open-challenge-",{"abstract":801,"title":803,"gsPaper":805,"references":807,"doi":809},{"EN":802},"This review describes recent findings in the oxidation of n-butane to maleic anhydride. The process is commercial since the 80’s, but yet the yield is far from being optimised. Therefore, it represents an emblematic example of how several scientific disciplines, from solid-state science to reactor technology, can contribute to the improvement of the process performance.",{"EN":804},"VPO catalyst for n-butane oxidation to maleic anhydride: A goal achieved, or a still open challenge?",{"VOID":806},"[\"7129646894446609774\"]",{"VOID":808},"M. Baerns O. Buyevskaya (1998) Catal. Today 45 13 Occurrence Handle1:CAS:528:DyaK1cXntVGjtr8%3D Occurrence Handle10.1016\u002FS0920-5861(98)00231-4\nG. Centi S. Perathoner (1999) Curr. Opin. Solid State Mat. Sci. 4 74 Occurrence Handle1:CAS:528:DyaK1MXisFaqur0%3D Occurrence Handle10.1016\u002FS1359-0286(99)80014-X\nM.A. Bañares (1999) Catal. Today 51 319 Occurrence Handle10.1016\u002FS0920-5861(99)00053-X\nR.K. Grasselli (1999) Catal. 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recent years, enormous attention has been paid to environmental contamination, especially human exposure to dyes because of their extensive use in industries including textiles, paper, plastics, tannery paints etc. These dyes impart colour to water and thereby impede light penetration which can eventually degrade the water quality and thus inhibits the photosynthetic activity in aquatic organisms. Due to the favourable reaction conditions, high rate of degradation and wide application area. Photocatalysis is a viable approach for addressing such environmental issues. In the present study, we have successfully synthesized an efficient photocatalyst based on copper oxide\u002Fgraphene oxide (CuO\u002FGO) nanocomposites in a short period of time through a cost-effective and environment-friendly method. A new area of bioremediation has been made possible by the enhanced ability of these nanocomposites to absorb light and improved heterogeneous catalytic efficiency. Various techniques such as UV–VIS spectroscopy, XRD, FTIR, SEM EDX and HR-TEM have been used to characterize the nanocomposites. The photocatalytic activity of the nanocomposites has been investigated using Malachite Green (MG) dyes as a model for water contaminants. The effect of time, dye concentration, photocatalyst dosage, and pH value on the efficiency of the photocatalyst and the photodegradation kinetics has been analysed in detail. The results indicate that the CuO\u002FGO nanocomposites have the potential to function as an effective and versatile photocatalyst for the degradation of MG. \n                  \n                    \n                      \n                    \n                  \n                ",{"EN":1012},"Enhanced Photocatalytic Degradation of Malachite Green Using Highly Efficient Copper Oxide\u002FGraphene Oxide Nanocomposites",{"VOID":1014},"[\"16237930201688044682\"]",{"VOID":1016},"Singh P, Shandilya P, Raizada P, Sudhaik A, Rahmani-Sani A, Bandegharaei AH (2020) Review on various strategies for enhancing photocatalytic activity of graphene based nanocomposites for water purification. 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J Hazard Mater 145:287–295\nWan J, Jiang X, Li H, Chen K (2012) Facile synthesis of zinc ferrite nanoparticles as non-lanthanide T1 MRI contrast agents. J Mater Chem 22:13500–13505\nYin Z, Zhou W, Gao Y, Ma D, Kiely CJ, Bao X (2012) Supported Pd–Cu bimetallic nanoparticles that have high activity for the electrochemical oxidation of methanol. Chem Eur J 18:4887–4893\nCao S, Yeung KL, Kwan JKC, To PMT, Yu SCT (2009) An investigation of the performance of catalytic aerogel filters. Appl Catal B 86:127–136",{"VOID":1018},"10.1007\u002Fs11244-022-01693-4","2024-08-30T22:40:59.245+00:00","https:\u002F\u002Flink.springer.com\u002Farticle\u002F10.1007\u002Fs11244-022-01693-4",[1022,1037,1052,1069],{"id":1023,"sortIndex":23,"researcher":22,"roles":1024,"affiliations":1025,"properties":1034,"displayName":1036,"givenName":22,"familyName":22},"64cfbe6c-42f4-46f6-8d2a-9df9ba1a9635",[513],[1026],{"id":1027,"sortIndex":23,"affiliation":1028,"properties":22},"e1d112aa-1c21-42f1-a2b2-688a1e05ae69",{"id":1027,"createTime":22,"updateTime":22,"relativeEntities":1029,"slug":22,"properties":1030,"entityType":22,"verifyStatus":22,"verifyTime":22,"verifyNote":22,"languages":22,"translateLanguages":22,"viewCount":22,"url":22,"parentIds":1033,"statistic":22},[],{"title":1031},{"VI":1032},"Research and Post Graduate Department of Chemistry, K.S.M. Devaswom Board College, Kollam, India",[],{"title":1035},{"VI":1036},"P. B. 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Захаренко",{"VOID":1724},"A5077900239",{"url":22,"publisher":1726,"properties":1771},{"id":6,"createTime":7,"updateTime":8,"relativeEntities":1727,"slug":10,"properties":1728,"entityType":20,"verifyStatus":21,"verifyTime":22,"verifyNote":22,"languages":22,"translateLanguages":22,"viewCount":23,"subjectFields":1732,"manageAffiliations":1740,"indexDatabases":1751,"url":22,"thumbnailPath":22,"statistic":1766,"gsStatistic":22,"type":187,"analyzePriority":22},[],{"issn":1729,"title":1730,"eissn":1731},{"VOID":15},{"EN":17},{"VOID":13},[1733,1737],{"id":26,"createTime":22,"updateTime":22,"relativeEntities":1734,"label":1735,"description":1736,"parentId":22,"standard":22,"scholarHubFieldId":22},[],{"EN":29},{},{"id":32,"createTime":22,"updateTime":22,"relativeEntities":1738,"label":1739,"description":22,"parentId":22,"standard":22,"scholarHubFieldId":22},[],{"EN":35},[1741,1746],{"id":38,"createTime":22,"updateTime":22,"relativeEntities":1742,"slug":22,"properties":1743,"entityType":22,"verifyStatus":22,"verifyTime":22,"verifyNote":22,"languages":22,"translateLanguages":22,"viewCount":22,"url":22,"parentIds":1745,"statistic":22},[],{"title":1744},{"EN":42},[44],{"id":46,"createTime":22,"updateTime":22,"relativeEntities":1747,"slug":22,"properties":1748,"entityType":22,"verifyStatus":22,"verifyTime":22,"verifyNote":22,"languages":22,"translateLanguages":22,"viewCount":22,"url":22,"parentIds":1750,"statistic":22},[],{"title":1749},{"EN":50},[44],[1752,1759],{"id":54,"indexDatabase":1753,"url":67,"indexYears":22,"academicFieldIds":1758,"indexDatabaseRanking":22},{"id":56,"createTime":22,"updateTime":22,"relativeEntities":1754,"label":1755,"description":1756,"key":63,"publicationTags":1757,"standard":22},[],{"EN":59,"VI":59},{"EN":61,"VI":62},[65,66],[69],{"id":71,"indexDatabase":1760,"url":82,"indexYears":83,"academicFieldIds":1765,"indexDatabaseRanking":87},{"id":73,"createTime":22,"updateTime":22,"relativeEntities":1761,"label":1762,"description":1763,"key":79,"publicationTags":1764,"standard":22},[],{"EN":76,"VI":76},{"EN":76,"VI":78},[81],[85,86],{"impactFactor":23,"impactFactorByYear":1767,"i10Index":101,"i10IndexLast5Year":102,"totalPublication":103,"totalPublicationByYear":1768,"totalCitation":133,"totalCitationByYear":1769,"totalCitationPerPublication":160,"totalCitationPerPublicationByYear":1770,"hindexLast5Year":186,"hindex":186},{"2012":90,"2013":91,"2014":92,"2015":93,"2016":94,"2017":95,"2018":96,"2019":96,"2020":97,"2021":98,"2022":99,"2023":100},{"1994":105,"1995":106,"1996":107,"1997":108,"1998":102,"1999":109,"2000":110,"2001":111,"2002":112,"2003":113,"2004":114,"2005":115,"2006":116,"2007":117,"2008":118,"2009":119,"2010":120,"2011":121,"2012":110,"2013":122,"2014":123,"2015":124,"2016":120,"2017":125,"2018":126,"2019":127,"2020":128,"2021":129,"2022":130,"2023":131,"2024":132},{"1994":135,"1995":136,"1996":137,"2003":138,"2004":139,"2005":140,"2006":141,"2007":142,"2008":143,"2009":144,"2010":145,"2011":146,"2012":147,"2013":148,"2014":149,"2015":150,"2016":151,"2017":152,"2018":153,"2019":154,"2020":155,"2021":156,"2022":157,"2023":158,"2024":159},{"1994":162,"1995":163,"1996":164,"2003":165,"2004":166,"2005":167,"2006":168,"2007":169,"2008":170,"2009":171,"2010":172,"2011":173,"2012":174,"2013":175,"2014":176,"2015":177,"2016":178,"2017":179,"2018":180,"2019":181,"2020":182,"2021":183,"2022":184,"2023":91,"2024":185},{"issue":1772,"pages":1774,"volume":1776},{"VOID":1773},"3-4",{"VOID":1775},"231-236",{"VOID":1777},"35",{"total":23,"publishYear":1779,"statisticByYear":1780},2005,{},"2005-07-01",[65,87],[1784,1788,1791,1794,1797,1800,1803,1807,1810,1814,1817,1820,1823,1827,1831,1834,1837,1840,1843,1847,1850,1853,1856],{"id":22,"text":1785,"url":22,"identifiers":1786},"K.I. Zamaraev, 1994, Catal. Rev.-Sci., 36, 617, 10.1080\u002F01614949408013930",{"doi":1787},"10.1080\u002F01614949408013930",{"id":22,"text":1789,"url":22,"identifiers":1790},"G.K. Boreskov, 1986, Heterogeneous Catalysis",{},{"id":22,"text":1792,"url":22,"identifiers":1793},"V.S. Zakharenko, 1997, Kinet. Katal., 38, 124",{},{"id":22,"text":1795,"url":22,"identifiers":1796},"S.A. Penkett, in: The Chemistry of the Atmosphere: Its Impact on Global Change, (ed.) Calvert J.G. (Blackwell Scientific Publication, London, 1993), ch. 24.",{},{"id":22,"text":1798,"url":22,"identifiers":1799},"V.P. Rogova, 2002, Atmos Oceanic. Opt., 15, 555",{},{"id":22,"text":1801,"url":22,"identifiers":1802},"V.V. Malakhov, 1995, Khimiya v Interesakh Ustoichivogo Razvitiya, 3, 253",{},{"id":22,"text":1804,"url":22,"identifiers":1805},"V.P. Baryshev, 1995, Nucl. Instrum. Meth Phys Res. A., 359, 297, 10.1016\u002F0168-9002(94)01370-5",{"doi":1806},"10.1016\u002F0168-9002(94)01370-5",{"id":22,"text":1808,"url":22,"identifiers":1809},"G.A. Kovalskaya, 2002, Atmos Oceanic. Opt., 15, 506",{},{"id":22,"text":1811,"url":22,"identifiers":1812},"V.S. Zakharenko, 1997, Catal. Today, 39, 243, 10.1016\u002FS0920-5861(97)00105-3",{"doi":1813},"10.1016\u002FS0920-5861(97)00105-3",{"id":22,"text":1815,"url":22,"identifiers":1816},"I. Kostov, 1968, Mineralogy",{},{"id":22,"text":1818,"url":22,"identifiers":1819},"V.S. Zakharenko, 1973, Dokl. Akad. Nauk SSSR, 211, 628",{},{"id":22,"text":1821,"url":22,"identifiers":1822},"A.E. Cherkashin, A.M. Volodin, S.V. Kosheev and V.S. Zakharenko, in: Proc. 5th Soviet-Japan Seminar on Catalysis (FAN, Tashkent, 1979), p. 12.",{},{"id":22,"text":1824,"url":22,"identifiers":1825},"V.S. Zakharenko, 1983, React Kinet Catal. 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Zakharenko, 1999, Zh. Fiz. Khimii, 73, 124",{},{"id":22,"text":1851,"url":22,"identifiers":1852},"L.L. Basov, 1969, Uspekhi Fotoniki, 1, 76",{},{"id":22,"text":1854,"url":22,"identifiers":1855},"A.A. Lisachenko, 1968, Kinetika i Kataliz, 13, 749",{},{"id":22,"text":1857,"url":22,"identifiers":1858},"V.S. Zakharenko, 2002, Atmos Oceanic. Opt., 15, 495",{},{"id":1860,"createTime":1861,"updateTime":1862,"relativeEntities":1863,"slug":1864,"properties":1865,"entityType":209,"verifyStatus":210,"verifyTime":1876,"verifyNote":212,"languages":22,"translateLanguages":22,"viewCount":23,"primaryUrl":1877,"fullTextUrl":22,"authors":1878,"publicationType":304,"publisherRelationship":1948,"citationCount":23,"citationInfo":1998,"publishDate":2001,"publishYear":1999,"citationAnalyzeStatus":999,"lastCitationAnalyze":1862,"indexDatabases":2002,"openAccess":22,"references":22,"isForceReanalyzing":489},"66e28df8-7691-4ef8-8172-fd646bf26d53","2023-12-29T01:03:38.985+00:00","2026-07-18T23:57:46.721+00:00",[],"Density-Functional-Theory-Study-into-the-Reaction-Mechanism-of-Isonitrile-Biosynthesis-by-the-Nonheme-Iron-Enzyme-ScoE",{"abstract":1866,"title":1868,"gsPaper":1870,"references":1872,"doi":1874},{"EN":1867},"The nonheme iron enzyme ScoE catalyzes the biosynthesis of an isonitrile substituent in a peptide chain. To understand details of the reaction mechanism we created a large active site cluster model of 212 atoms that contains substrate, the active oxidant and the first- and second-coordination sphere of the protein and solvent. Several possible reaction mechanisms were tested and it is shown that isonitrile can only be formed through two consecutive catalytic cycles that both use one molecule of dioxygen and α-ketoglutarate. In both cycles the active species is an iron(IV)-oxo species that in the first reaction cycle reacts through two consecutive hydrogen atom abstraction steps: first from the N–H group and thereafter from the C–H group to desaturate the NH-CH2 bond. The alternative ordering of hydrogen atom abstraction steps was also tested but found to be higher in energy. Moreover, the electronic configurations along that pathway implicate an initial hydride transfer followed by proton transfer. We highlight an active site Lys residue that is shown to donate charge in the transition states and influences the relative barrier heights and bifurcation pathways. A second catalytic cycle of the reaction of iron(IV)-oxo with desaturated substrate starts with hydrogen atom abstraction followed by decarboxylation to give isonitrile directly. The catalytic cycle is completed with a proton transfer to iron(II)-hydroxo to generate the iron(II)-water resting state. The work is compared with experimental observation and previous computational studies on this system and put in a larger perspective of nonheme iron chemistry.\n",{"EN":1869},"Density Functional Theory Study into the Reaction Mechanism of Isonitrile Biosynthesis by the Nonheme Iron Enzyme ScoE",{"VOID":1871},"[\"13838481817625515642\"]",{"VOID":1873},"Schofield CJ, Zhang Z (1999) Structural and mechanistic studies on 2-oxoglutarate-dependent oxygenases and related enzymes. 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J Chem Phys 56:2257–2262\nTomasi J, Mennucci B, Cammi R (2005) Quantum mechanical continuum solvation models. Chem Rev 105:2999–3093\nGrimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:154104\nFaponle AS, Seebeck FP, de Visser SP (2017) Sulfoxide synthase versus cysteine dioxygenase reactivity in a nonheme iron enzyme. J Am Chem Soc 139:9259–9270\nLin YT, Stańczak A, Manchev Y, Straganz GD, de Visser SP (2020) Can a mononuclear iron(III)-superoxo active site catalyze the decarboxylation of dodecanoic acid in UndA to produce biofuels? Chem Eur J 26:2233–2242\nLin YT, Ali HS, de Visser SP (2021) Electrostatic perturbations from the protein affect C-H bond strengths of the substrate and enable negative catalysis in the TmpA biosynthesis enzyme. Chem Eur J. https:\u002F\u002Fdoi.org\u002F10.1002\u002Fchem.202100791 (in press)\nAli HS, Henchman RH, de Visser SP (2020) Lignin biodegradation by a cytochrome P450 enzyme: a computational study into syringol activation by GcoA. Chem Eur J 26:13093–13102\nAli HS, Henchman RH, Warwicker J, de Visser SP (2021) How do electrostatic perturbations of the protein affect the bifurcation pathways of substrate hydroxylation versus desaturation in the nonheme iron-dependent viomycin biosynthesis enzyme? J Phys Chem A 125:1720–1737\nFaponle AS, Quesne MG, de Visser SP (2016) Origin of the regioselective fatty acid hydroxylation versus decarboxylation by a cytochrome P450 peroxygenase: what drives the reaction to biofuel production? Chem Eur J 22:5478–5483\nChowdhury AS, Ali HS, Faponle AS, de Visser SP (2020) How external perturbations affect the chemoselectivity of substrate activation by cytochrome P450 OleTJE. Phys Chem Chem Phys 22:27178–27190\nShaik S, Kumar D, de Visser SP (2008) A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes. J Am Chem Soc 130:10128–10140\nLatifi R, Bagherzadeh M, de Visser SP (2009) Origin of the correlation of the rate constant of substrate hydroxylation by nonheme iron(IV)-oxo complexes with the bond-dissociation energy of the C-H bond of the substrate. Chem Eur J 15:6651–6662\nde Visser SP, Kumar D, Cohen S, Shacham R, Shaik S (2004) A predictive pattern of computed barriers for C-H hydroxylation by compound I of cytochrome P450. J Am Chem Soc 126:8362–8363\nKumar D, Latifi R, Kumar S, Rybak-Akimova EV, Sainna MA, de Visser SP (2013) Rationalization of the barrier height for para-Z-styrene epoxidation by iron(IV)-oxo porphyrins with variable axial ligands. Inorg Chem 52:7968–7979\nde Visser SP, Tan LS (2008) Is the bound substrate in nitric oxide synthase protonated or neutral and what is the active oxidant that performs substrate hydroxylation? J Am Chem Soc 130:12961–12974\nde Visser SP (2006) Propene activation by the oxo-iron active species of taurine\u002Fα-ketoglutarate dioxygenase (TauD) enzyme. How does the catalysis compare to heme-enzymes? J Am Chem Soc 128:9813–9824\nDecker A, Rohde J-U, Klinker EJ, Wong SD, Que L Jr, Solomon EI (2007) Spectroscopic and quantum chemical studies on low-spin FeIV=O complexes: Fe-O bonding and its contributions to reactivity. J Am Chem Soc 129:15983–15996\nHirao H, Li F, Que L Jr, Morokuma K (2011) Theoretical study of the mechanism of oxoiron (IV) formation from H2O2 and a nonheme iron (II) complex: O−O cleavage involving proton-coupled electron transfer. Inorg Chem 50:6637–6648\nYe S, Geng CY, Shaik S, Neese F (2013) Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C−H bond activation by non-heme iron(IV)−oxo cores. Phys Chem Chem Phys 15:8017–8030\nHirao H, Kumar D, Que L Jr, Shaik S (2006) Two-state reactivity in alkane hydroxylation by non-heme iron-oxo complexes. J Am Chem Soc 128:8590–8606\nYeh S, Neese F (2011) Nonheme oxo-iron (IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state. Proc Natl Acad Sci 108:1228–1233\nde Visser SP (2006) What factors influence the ratio of C-H hydroxylation versus C=C epoxidation by a nonheme cytochrome P450 biomimetic? J Am Chem Soc 128:15809–15818\nOgliaro F, Harris N, Cohen S, Filatov M, de Visser SP, Shaik S (2000) A model “rebound” mechanism of hydroxylation by cytochrome P450: stepwise and effectively concerted pathways, and their reactivity patterns. J Am Chem Soc 122:8977–8989\nKamachi T, Yoshizawa K (2003) A theoretical study on the mechanism of camphor hydroxylation by compound I of cytochrome P450. J Am Chem Soc 125:4652–4661\nKumar D, de Visser SP, Shaik S (2004) Oxygen economy of cytochrome P450: what is the origin of the mixed functionality as a dehydrogenase–oxidase enzyme compared with its normal function? J Am Chem Soc 126:5072–5073\nKumar D, Tahsini L, de Visser SP, Kang HY, Kim SJ, Nam W (2009) The effect of porphyrin ligands on the regioselective dehydrogenation versus epoxidation of olefins by oxoiron(IV) mimics of cytochrome P450. J Phys Chem A 113:11713–11722\nJi L, Faponle AS, Quesne MG, Sainna MA, Zhang J, Franke A, Kumar D, van Eldik R, Liu W, de Visser SP (2015) Drug metabolism by cytochrome P450 enzymes: What distinguishes the pathways leading to substrate hydroxylation over desaturation? Chem Eur J 21:9083–9092\nShaik S, Cohen S, de Visser SP, Sharma PK, Kumar D, Kozuch S, Ogliaro F, Danovich D (2004) The “rebound controversy”: an overview and theoretical modeling of the rebound step in C-H hydroxylation by cytochrome P450. Eur J Inorg Chem 2004:207–226\nCummins DC, Alvarado JG, Zaragoza JPT, Mubarak MQE, Lin YT, de Visser SP, Goldberg DP (2020) Hydroxyl transfer to carbon radicals by Mn(OH) versus Fe(OH) corrole complexes. Inorg Chem 59:16053–16064\nShaik S, Kumar D, de Visser SP, Altun A, Thiel W (2005) Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes. Chem Rev 105:2279–2328\nHirao H, Que L Jr, Nam W, Shaik S (2008) A Two-state reactivity rationale for counterintuitive axial ligand effects on the C-H activation reactivity of nonheme FeIV=O oxidants. Chem Eur J 14:1740–1756\nSorokin AB (2013) Phthalocyanine metal complexes in catalysis. 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Front Chem 6:513. https:\u002F\u002Fdoi.org\u002F10.3389\u002Ffchem.2018.00513\nAli HS, Henchman RH, de Visser SP (2021) Mechanism of oxidative ring-closure as part of the hygromycin biosynthesis step by a nonheme iron dioxygenase. ChemCatChem. https:\u002F\u002Fdoi.org\u002F10.1002\u002Fcctc.202100393 (in press)\nShaik S, de Visser SP, Kumar D (2004) External electric field will control the selectivity of enzymatic-like bond activations. J Am Chem Soc 126:11746–11749\nStuyver T, De Proft F, Geerlings P, Shaik S (2020) How do local reactivity descriptors shape the potential energy surface associated with chemical reactions? The valence bond delocalization perspective. J Am Chem Soc 142:10102–10113\nde Visser SP, Lin YT, Ali HS, Bagha UK, Mukherjee G, Sastri CV (2021) Negative catalysis or non-Bell-Evans-Polanyi reactivity by metalloenzymes: examples from mononuclear heme and non-heme iron oxygenases. Coord Chem Rev 439:213914\nJonnalagadda R, Del Rio FA, Cai W, Mehmood R, Narayanamoorthy M, Ren C, Zaragoza JPJ, Kulik HJ, Zhang W, Drennan CL (2021) Biochemical and crystallographic investigations into isonitrile formation by a nonheme iron-dependent oxidase\u002Fdecarboxylase. 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catalysts supported on cordierite monoliths were prepared using four washcoating suspensions containing different dispersible boehmites. The influence of the inherent properties of these alumina precursors on the textural properties, morphology and mechanical integrity of the catalytic layer were studied together with the activity of the monolithic catalyst in the simultaneous removal of soot and NOx. The textural and structural properties of the washcoat strongly determine the mobility of potassium species and therefore the activity of the different catalyst prepared. Calcination at 650 °C and complete removal of such mobile potassium nitrate species results in similar activity that no longer depends on the textural and morphological properties of the catalytic layer, determined by the type of alumina precursor used.",{"EN":2013},"Influence of the Alumina Precursor on the Activity of Structured Fe–K\u002FAl2O3 Catalysts Towards the Simultaneous Removal of Soot and NOx",{"VOID":2015},"[\"8465320597742898972\"]",{"VOID":2017},"Teraoka Y, Kanada K, Kagawa S (2001) Appl Catal B 34:73\nMarcano SJC, Bensaid S, Deorsola FA, Russo N, Fino D (2015) Fuel 149:78\nMori K, Iwata Y, Yamamoto M, Kimura N, Miyauchi A, Okamoto G, Toyoshima T, Yamashita H (2014) J Phys Chem C 118:9078\nLopez-Suarez FE, Bueno-Lopez A, Illan-Gomez MJ, Trawczynski J (2014) Appl Catal A 485:214\nMeng XX, Shen XQ, He FL, Jing MX, Dong MD, Xiang J, Wang P (2013) J Nanosci Nanotechnol 13:2624\nQuerini CA, Cornaglia LM, Ulla MA, Miro EE (1999) Appl Catal B 20:165\nNeyertz CA, Miro EE, Querini CA (2012) Chem Eng J 181:93\nSetiabudi A, van Setten BAAL, Makkeee M, Moulijn JA (2002) Appl Catal B 35:159\nGálvez ME, Ascaso S, Moliner R, Lázaro MJ (2013) Chem Eng Sci 87:75\nGálvez ME, Ascaso S, Moliner R, Lázaro MJ (2013) Top Catal 56:493–498\nGálvez ME, Ascaso S, Tobías I, Moliner R, Lázaro MJ (2012) Catal Today 191:96\nGálvez ME, Ascaso S, Stelmachowski P, Legutko P, Kotarba A, Moliner R, Lázaro MJ (2014) Appl Catal B 152–153:88\nAscaso S, Galvez ME, Da Costa P, Moliner R, Lazaro MJ (2014) C R Chim 17:681–686",{"VOID":2019},"10.1007\u002Fs11244-016-0623-x","2024-06-26T14:07:00.590+00:00","http:\u002F\u002Flink.springer.com\u002F10.1007\u002Fs11244-016-0623-x",[2023,2038,2069,2082,2097],{"id":2024,"sortIndex":23,"researcher":22,"roles":2025,"affiliations":2026,"properties":2035,"displayName":2037,"givenName":22,"familyName":22},"b7543733-08b6-47b4-8562-bb020318f177",[513],[2027],{"id":2028,"sortIndex":23,"affiliation":2029,"properties":22},"5b641627-dbac-42aa-9405-3fcbef726573",{"id":2028,"createTime":22,"updateTime":22,"relativeEntities":2030,"slug":22,"properties":2031,"entityType":22,"verifyStatus":22,"verifyTime":22,"verifyNote":22,"languages":22,"translateLanguages":22,"viewCount":22,"url":22,"parentIds":2034,"statistic":22},[],{"title":2032},{"VI":2033},"Instituto de Carboquímica, CSIC, Saragossa, Spain",[],{"title":2036},{"VI":2037},"S. 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